4-chloro-1-ethoxy-2-prop-2-enylbenzene

C11H13ClO — CID 91657308

IUPAC4-chloro-1-ethoxy-2-prop-2-enylbenzene
SMILESC=CCc1cc(Cl)ccc1OCC
InChIInChI=1S/C11H13ClO/c1-3-5-9-8-10(12)6-7-11(9)13-4-2/h3,6-8H,1,4-5H2,2H3
InChIKeyZXMLWUKVERLNOG-UHFFFAOYSA-N
MW196.68 g/mol
LogP3.47
Rot. Bonds4

About 4-chloro-1-ethoxy-2-prop-2-enylbenzene

4-chloro-1-ethoxy-2-prop-2-enylbenzene (PubChem CID 91657308) has the molecular formula C11H13ClO and a molecular weight of 196.68 g/mol. Its IUPAC name is 4-chloro-1-ethoxy-2-prop-2-enylbenzene.

Molecular Properties

Compound Name4-chloro-1-ethoxy-2-prop-2-enylbenzene
PubChem CID91657308
Molecular FormulaC11H13ClO
Molecular Weight196.68 g/mol
Exact Mass196.07
IUPAC Name4-chloro-1-ethoxy-2-prop-2-enylbenzene
SMILESC=CCc1cc(Cl)ccc1OCC
InChIInChI=1S/C11H13ClO/c1-3-5-9-8-10(12)6-7-11(9)13-4-2/h3,6-8H,1,4-5H2,2H3
InChIKeyZXMLWUKVERLNOG-UHFFFAOYSA-N
XLogP3.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-chloro-1-ethoxy-2-prop-2-enylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-diethoxy-2-prop-2-enylbenzene
CID 24770734
2-(4-chloro-2-prop-2-enylphenoxy)ethyl-dimethylazanium
CID 7413567
methyl 2-(4-chloro-2-prop-2-enylphenoxy)acetate
CID 69275051
4-ethoxy-1-prop-2-enoxy-2-prop-2-enylbenzene
CID 24770219
2-(5-chloro-2-ethoxyphenyl)-N-methylethanamine
CID 82550128
1,5-diethoxy-2-methoxy-4-prop-2-enylbenzene
CID 22295057
3-(4-ethoxy-2-prop-2-enylphenoxy)propan-1-amine
CID 62598605
3-(5-chloro-2-ethoxyphenyl)-2-methylpropane-1-thiol
CID 83933217
3-(5-chloro-2-ethoxyphenyl)propanoyl chloride
CID 82041837
5-chloro-2-ethoxybenzenethiol
CID 91656523
1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-1-ium
CID 1396641
3-(4-chloro-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid
CID 2922806

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethoxy-2-prop-2-enylbenzene?
The IUPAC name of 4-chloro-1-ethoxy-2-prop-2-enylbenzene (CID 91657308) is 4-chloro-1-ethoxy-2-prop-2-enylbenzene.
What is the SMILES notation for 4-chloro-1-ethoxy-2-prop-2-enylbenzene?
The canonical SMILES for 4-chloro-1-ethoxy-2-prop-2-enylbenzene is C=CCc1cc(Cl)ccc1OCC.
What is the InChIKey of 4-chloro-1-ethoxy-2-prop-2-enylbenzene?
The InChIKey is ZXMLWUKVERLNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO/c1-3-5-9-8-10(12)6-7-11(9)13-4-2/h3,6-8H,1,4-5H2,2H3.
What are the key properties of 4-chloro-1-ethoxy-2-prop-2-enylbenzene?
4-chloro-1-ethoxy-2-prop-2-enylbenzene has a molecular weight of 196.68 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethoxy-2-prop-2-enylbenzene is sourced from PubChem (CID 91657308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).